7-(5-chloropyridin-2-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 724415
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: n1c(onc1C)CN1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1onc(n1)C
• InChI: InChI=1S/C18H17ClN4O3/c1-11-21-17(26-22-11)10-23-4-5-25-18-13(9-23)6-12(7-16(18)24)15-3-2-14(19)8-20-15/h2-3,6-8,24H,4-5,9-10H2,1H3
• InChIKey: PMZSWRNEUIVARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.45561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6513252
• LogD (pH = 7.4): 2.8482108
• Log P: 2.855272
• 摩尔折射率: 97.668 cm^3
• 极化性: 38.1792 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.42
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 3